
 CHEMBL471027

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.4587    2.9053   -0.6717 C   0  0  0  0  0
    1.2459    4.1257   -0.2221 C   0  0  0  0  0
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    4.3934   -0.0534    0.5524 C   0  0  0  0  0
    4.0305   -0.2312    1.8943 C   0  0  0  0  0
    4.3865   -1.3957    2.5725 C   0  0  0  0  0
    5.1047   -2.3926    1.9157 C   0  0  0  0  0
    5.4727   -2.2242    0.5822 C   0  0  0  0  0
    5.1189   -1.0594   -0.0983 C   0  0  0  0  0
    5.8709    2.6813   -0.0773 N   0  0  0  0  0
    6.7974    3.3261    0.7136 C   0  0  0  0  0
    6.5329    3.8729    1.7752 O   0  0  0  0  0
    8.1858    3.3464    0.1648 C   0  0  0  0  0
    8.6473    2.2311   -0.5582 C   0  0  0  0  0
    9.9125    2.2426   -1.1428 C   0  0  0  0  0
   10.7233    3.3651   -1.0099 C   0  0  0  0  0
   10.2768    4.4725   -0.2834 C   0  0  0  0  0
    9.0121    4.4735    0.3218 C   0  0  0  0  0
    8.5973    5.5646    1.1179 N   0  0  0  0  0
    8.9458    6.8812    0.9041 C   0  0  0  0  0
    9.4937    7.3000   -0.1107 O   0  0  0  0  0
    8.5214    7.7758    1.9527 C   0  0  0  0  0
    8.5767    7.6390    3.3279 C   0  0  0  0  0
    8.1185    8.8523    3.9114 C   0  0  0  0  0
    7.9954    9.3180    5.2342 C   0  0  0  0  0
    7.4707   10.5953    5.4637 C   0  0  0  0  0
    7.0671   11.3999    4.3999 C   0  0  0  0  0
    7.1977   10.9656    3.0773 C   0  0  0  0  0
    7.7398    9.6931    2.8660 C   0  0  0  0  0
    8.0282    9.0333    1.6953 N   0  0  0  0  0
   -0.5049    3.1894   -1.1008 H   0  0  0  0  0
    0.2850    2.2273    0.1719 H   0  0  0  0  0
    1.0212    2.3365   -1.4198 H   0  0  0  0  0
    0.6595    4.7002    0.5014 H   0  0  0  0  0
    1.4736    4.7832   -1.0675 H   0  0  0  0  0
    4.4076    2.5904    1.4110 H   0  0  0  0  0
    4.1856    1.0600   -1.2678 H   0  0  0  0  0
    2.8323    1.1486   -0.1727 H   0  0  0  0  0
    3.4498    0.5262    2.4166 H   0  0  0  0  0
    4.0929   -1.5287    3.6103 H   0  0  0  0  0
    5.3723   -3.3044    2.4425 H   0  0  0  0  0
    6.0245   -3.0068    0.0688 H   0  0  0  0  0
    5.3965   -0.9540   -1.1445 H   0  0  0  0  0
    6.0803    2.5872   -1.0644 H   0  0  0  0  0
    8.0318    1.3398   -0.6570 H   0  0  0  0  0
   10.2669    1.3772   -1.6973 H   0  0  0  0  0
   11.7145    3.3787   -1.4575 H   0  0  0  0  0
   10.9503    5.3193   -0.1699 H   0  0  0  0  0
    7.8171    5.3922    1.7531 H   0  0  0  0  0
    8.9583    6.7767    3.8600 H   0  0  0  0  0
    8.3083    8.6972    6.0685 H   0  0  0  0  0
    7.3762   10.9606    6.4831 H   0  0  0  0  0
    6.6511   12.3849    4.5996 H   0  0  0  0  0
    6.8935   11.5986    2.2503 H   0  0  0  0  0
    7.9008    9.4119    0.7662 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
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 14 15  1  0  0  0
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 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL471027

>  <PubChem CID>
44591981

>  <Formula>
C27H25N3O4

>  <Molecular Weight>
455.514000

>  <IUPAC Name>
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4N3

>  <Isomeric SMILES>
CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4N3

>  <InChI Std. ID>
InChI=1S/C27H25N3O4/c1-2-34-27(33)24(16-18-10-4-3-5-11-18)30-25(31)20-13-7-9-15-22(20)29-26(32)23-17-19-12-6-8-14-21(19)28-23/h3-15,17,24,28H,2,16H2,1H3,(H,29,32)(H,30,31)

>  <InChI Key>
BZHUCSYAEOOMGB-UHFFFAOYSA-N

